(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

C31H34N6O2 — CID 162097178

About (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 162097178) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• PubChem CID: 162097178
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
• SMILES: NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1
• InChI: InChI=1S/C31H34N6O2/c32-18-22-5-9-24(10-6-22)29(38)17-27(16-21-3-7-23(8-4-21)26-2-1-15-33-19-26)31(39)36-28-13-11-25(12-14-28)30-34-20-35-37-30/h1-4,7-8,11-15,19,22,24,27H,5-6,9-10,16-18,20,32H2,(H,36,39)/t22?,24?,27-/m1/s1
• InChIKey: ZEKDKMFSSXRSHF-AAMMUFPOSA-N
• XLogP: 5.44
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 162097178) is (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide.

What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1.

What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

The InChIKey is ZEKDKMFSSXRSHF-AAMMUFPOSA-N. The full InChI is InChI=1S/C31H34N6O2/c32-18-22-5-9-24(10-6-22)29(38)17-27(16-21-3-7-23(8-4-21)26-2-1-15-33-19-26)31(39)36-28-13-11-25(12-14-28)30-34-20-35-37-30/h1-4,7-8,11-15,19,22,24,27H,5-6,9-10,16-18,20,32H2,(H,36,39)/t22?,24?,27-/m1/s1.

What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide?

(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 522.65 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(4-pyridin-3-ylphenyl)methyl]-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 162097178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).